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- W4311358619 abstract "Linear atomic chain (LAC) gold nanowires (Au-NWs) containing oxygen impurities are materials that could be used as supports to stimulate chemical reactions. Its peculiar structural characteristics, such as abnormal Au-Au bonds, make it interesting to explore the chemical reactions of this material at a theoretical level. This work investigated the chemical reaction of ethanol supported on Au-NW containing two oxygen impurities. Using <em>ab initio</em> molecular dynamics simulations, it was shown that the presence of oxygen impurity in the LAC conditions the minimum energy paths (MEP) that ethanol will follow in its chemical transformation. When the structure of the LAC contains two oxygen impurities, the formation of acetaldehyde and acetic acid as reaction products were observed. Specifically, the presence of two oxygen impurities in the LAC favors the migration of hydrogens of the -CH<sub>2</sub>- and -OH groups of ethanol towards the LAC. In addition, it was observed that the formation of the C-O bond was favored, which implies an additional reaction intermediate that leads to a total of two different reaction paths in ethanol oxidation." @default.
- W4311358619 created "2022-12-25" @default.
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- W4311358619 date "2022-12-14" @default.
- W4311358619 modified "2023-10-15" @default.
- W4311358619 title "Ethanol Oxidation on Gold Nanowire Containing Oxygen Impurities: A Study by Ab Initio Molecular Dynamics Simulations" @default.
- W4311358619 doi "https://doi.org/10.21926/cr.2204043" @default.
- W4311358619 hasPublicationYear "2022" @default.
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